Dear Marcella Iannuzzi<div><br><div><span style="color:rgb(51,51,51);font-family:sans-serif;font-size:17px">Due to my email being restricted, I registered for Google Mail.I thought the email was sent, but it was blocked.</span></div><div><span style="color:rgb(51,51,51);font-family:sans-serif;font-size:17px">My problem is that optimizing SCF with nickel 111 does not converge. You asked me if I had increased the step size.</span></div><div><span style="color:rgb(51,51,51);font-family:sans-serif;font-size:17px">First,thanks for your letter. I have tried to set the SCF to 128 steps, and I have also tried to change ALPHA to 0.05 and temperature to 3000k in smear, but it is still in the current situation.</span></div><div><span style="color:rgb(51,51,51);font-family:sans-serif;font-size:17px"><br></span></div><div><span style="color:rgb(51,51,51);font-family:sans-serif;font-size:17px"><br></span></div></div>

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